CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-39.813082
Energy at 298.15K	-39.827147
Nuclear repulsion energy	140.943954

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	2969	326.60
2	A	3272	2949	59.92
3	A	3268	2946	93.44
4	A	3266	2944	15.79
5	A	3259	2938	18.21
6	A	3244	2924	60.82
7	A	3238	2919	60.89
8	A	3216	2899	97.78
9	A	3207	2891	131.19
10	A	3199	2884	26.93
11	A	3193	2878	32.90
12	A	3184	2870	40.30
13	A	1661	1497	1.80
14	A	1640	1478	11.51
15	A	1639	1478	3.63
16	A	1634	1472	4.27
17	A	1632	1471	3.86
18	A	1627	1467	0.00
19	A	1557	1403	4.77
20	A	1526	1375	1.07
21	A	1486	1340	1.01
22	A	1474	1328	0.47
23	A	1463	1319	0.19
24	A	1442	1300	0.95
25	A	1440	1298	0.01
26	A	1379	1243	0.28
27	A	1363	1229	1.13
28	A	1330	1199	0.25
29	A	1308	1179	1.44
30	A	1271	1145	1.79
31	A	1194	1076	0.01
32	A	1140	1027	0.58
33	A	1106	997	1.10
34	A	1084	978	3.58
35	A	1058	954	1.87
36	A	1014	914	0.04
37	A	988	891	1.95
38	A	953	859	3.13
39	A	907	817	1.16
40	A	882	795	0.41
41	A	815	734	1.91
42	A	683	615	0.32
43	A	566	510	0.52
44	A	457	412	0.14
45	A	321	289	0.06
46	A	240	217	0.00
47	A	182	164	0.00
48	A	40	36	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39669.5 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35758.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-31G

A	B	C
0.20556	0.09621	0.07244

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.707	-0.002	-1.472
C2	0.753	-0.001	-0.380
H3	0.170	-2.134	-0.372
H4	0.169	-1.361	1.206
C5	-0.063	-1.206	0.150
H6	0.168	2.132	-0.380
H7	0.172	1.367	1.201
C8	-0.063	1.207	0.146
H9	-1.952	1.165	-0.958
H10	-2.175	1.188	0.776
C11	-1.551	0.784	-0.019
H12	-2.180	-1.194	0.765
H13	-1.944	-1.160	-0.967
C14	-1.551	-0.784	-0.023
H15	2.755	0.881	-0.325
H16	2.755	-0.882	-0.323
H17	2.318	0.001	1.141
C18	2.233	-0.000	0.052

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0934	2.4580	3.0506	2.1612	2.4570	3.0504	2.1615	2.9486	3.8441	2.7977	3.8417	2.9360	2.7940	2.5082	2.5079	3.0699	2.1570
C2	1.0934		2.2116	2.1695	1.5490	2.2115	2.1694	1.5491	3.0019	3.3654	2.4609	3.3674	2.9940	2.4595	2.1878	2.1878	2.1818	1.5413
H3	2.4580	2.2116		1.7566	1.0896	4.2661	3.8383	3.3886	3.9657	4.2258	3.4058	2.7749	2.4022	2.2147	3.9717	2.8724	3.3855	2.9981
H4	3.0506	2.1695	1.7566		1.0922	3.8367	2.7288	2.7876	3.9444	3.4898	3.0096	2.3952	3.0369	2.1903	3.7499	3.0423	2.5459	2.7287
C5	2.1612	1.5490	1.0896	1.0922		3.3879	2.7898	2.4127	3.2273	3.2539	2.4904	2.2049	2.1878	1.5559	3.5386	2.8755	2.8477	2.5952
H6	2.4570	2.2115	4.2661	3.8367	3.3879		1.7564	1.0896	2.4012	2.7786	2.2150	4.2297	3.9553	3.4039	2.8737	3.9723	3.3877	2.9993
H7	3.0504	2.1694	3.8383	2.7288	2.7898	1.7564		1.0921	3.0354	2.3920	2.1905	3.5046	3.9452	3.0155	3.0389	3.7486	2.5445	2.7269
C8	2.1615	1.5491	3.3886	2.7876	2.4127	1.0896	1.0921		2.1889	2.2045	1.5563	3.2603	3.2218	2.4911	2.8751	3.5386	2.8478	2.5951
H9	2.9486	3.0019	3.9657	3.9444	3.2273	2.4012	3.0354	2.1889		1.7488	1.0898	2.9299	2.3247	2.1983	4.7577	5.1718	4.8982	4.4599
H10	3.8441	3.3654	4.2258	3.4898	3.2539	2.7786	2.3920	2.2045	1.7488		1.0888	2.3824	2.9342	2.2180	5.0608	5.4590	4.6616	4.6225
C11	2.7977	2.4609	3.4058	3.0096	2.4904	2.2150	2.1905	1.5563	1.0898	1.0888		2.2184	2.1981	1.5677	4.3180	4.6271	4.1144	3.8651
H12	3.8417	3.3674	2.7749	2.3952	2.2049	4.2297	3.5046	3.2603	2.9299	2.3824	2.2184		1.7489	1.0888	5.4633	5.0631	4.6692	4.6269
H13	2.9360	2.9940	2.4022	3.0369	2.1878	3.9553	3.9452	3.2218	2.3247	2.9342	2.1981	1.7489		1.0899	5.1629	4.7507	4.8944	4.4530
C14	2.7940	2.4595	2.2147	2.1903	1.5559	3.4039	3.0155	2.4911	2.1983	2.2180	1.5677	1.0888	1.0899		4.6261	4.3170	4.1155	3.8646
H15	2.5082	2.1878	3.9717	3.7499	3.5386	2.8737	3.0389	2.8751	4.7577	5.0608	4.3180	5.4633	5.1629	4.6261		1.7633	1.7648	1.0914
H16	2.5079	2.1878	2.8724	3.0423	2.8755	3.9723	3.7486	3.5386	5.1718	5.4590	4.6271	5.0631	4.7507	4.3170	1.7633		1.7648	1.0914
H17	3.0699	2.1818	3.3855	2.5459	2.8477	3.3877	2.5445	2.8478	4.8982	4.6616	4.1144	4.6692	4.8944	4.1155	1.7648	1.7648		1.0922
C18	2.1570	1.5413	2.9981	2.7287	2.5952	2.9993	2.7269	2.5951	4.4599	4.6225	3.8651	4.6269	4.4530	3.8646	1.0914	1.0914	1.0922

picture of Cyclopentane, methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	108.517	H1	C2	C8	108.532
H1	C2	C18	108.715	C2	C5	H3	112.735
C2	C5	H4	109.228	C2	C5	C14	104.769
C2	C8	H6	112.716	C2	C8	H7	109.219
C2	C8	C11	104.829	C2	C18	H15	111.257
C2	C18	H16	111.255	C2	C18	H17	110.733
H3	C5	H4	107.243	H3	C5	C14	112.483
H4	C5	C14	110.381	C5	C2	C8	102.295
C5	C2	C18	114.235	C5	C14	C11	105.744
C5	C14	H12	111.741	C5	C14	H13	110.321
H6	C8	H7	107.228	H6	C8	C11	112.476
H7	C8	C11	110.370	C8	C2	C18	114.222
C8	C11	H9	110.381	C8	C11	H10	111.684
C8	C11	C14	105.765	H9	C11	H10	106.779
H9	C11	C14	110.333	H10	C11	C14	111.954
C11	C14	H12	111.988	C11	C14	H13	110.310
H12	C14	H13	106.789	H15	C18	H16	107.761
H15	C18	H17	107.839	H16	C18	H17	107.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	H	0.087
2	C	-0.001
3	H	0.129
4	H	0.067
5	C	-0.246
6	H	0.129
7	H	0.067
8	C	-0.247
9	H	0.079
10	H	0.115
11	C	-0.184
12	H	0.116
13	H	0.078
14	C	-0.184
15	H	0.111
16	H	0.111
17	H	0.087
18	C	-0.315

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.010	-0.000	-0.082	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.408	-0.001	-0.252
y	-0.001	-40.819	-0.001
z	-0.252	-0.001	-39.290

Traceless
	x	y	z
x	-1.354	-0.001	-0.252
y	-0.001	-0.470	-0.001
z	-0.252	-0.001	1.824

Polar
3z²-r²	3.648
x²-y²	-0.589
xy	-0.001
xz	-0.252
yz	-0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.620	0.000	0.042
y	0.000	8.655	0.001
z	0.042	0.001	7.558

<r²> (average value of r²) Å²

<r²>	152.165
(<r²>)^1/2	12.335

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)

using model chemistry: HF/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (Cyclopentane, methyl-)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)